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Article
The Vibronic Theory of Size Effects in CO Oxidation by Gold Nanocatalysts
A theoretical model, based on the vibronic theory of catalysis, has been developed for the CO oxidation reaction catalyzed by gold nanoparticles. The charge fraction transferred between the catalyst and the ad...
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Article
Computer modeling of chitosan adsorption on a carbon nanotube
Molecular dynamics (MD) simulation results for the adsorption process of chitosan oligomer on a carbon nanotube (CNT) are presented. An ab initio DFT calculation is performed to obtain the optimal geometric param...